2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetamide | 1049804-87-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetamide
• 英文别名: H3APET；2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxo-N-phenylacetamide
• CAS: 1049804-87-6
• 化学式: C₁₁H₁₄N₄O₂S
• 分子量: 266.324
• InChiKey: PIPVTFQMMZZRDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  114
• 氢给体数：
  4
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  copper(II) bromide hydrate 、 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetamide 以92%的产率得到Cu(H2APET)Br*2H2O
  参考文献：
  名称：

  Synthesis, characterization, molecular modeling and antimicrobial activity of 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetamide copper complexes

  摘要：

  Six Cu(II) complexes of 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetainide (H(3)APET) have been prepared and characterized by elemental analyses, spectral (IR, UV-vis, H-1 NMR and ESR) as well as magnetic and thermal measurements. The data revealed that the ligand acts as ON bidentate, ONS tridentate or ONNS tetradentate forming structure in which each copper atom is a tetrahedral or tetragonal environment. The bond length, bond angle, HOMO, LUMO, dipole moment and charges on the atoms have been calculated to confirm the geometry of the ligand and the investigated complexes. Kinetic parameters were determined for each thermal degradation stage of the Cu(II) complexes using Coats-Redfern and Horowitz-Metzger methods. Moreover, the ligand and its complexes were screened against bacteria Staphylococcus aureus, Escherichia coli, Candida and fungi, Albicans and Aspergillus flavus using the inhibitory zone diameter. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2009.11.007
• 作为产物：
  描述：

  2-肼基-2-氧代正苯基乙酰胺 、 异硫氰酸乙酯 以 乙醇 为溶剂， 反应 4.0h， 生成 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetamide
  参考文献：
  名称：

  Synthesis, characterization, molecular modeling and antimicrobial activity of 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetamide copper complexes

  摘要：

  Six Cu(II) complexes of 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetainide (H(3)APET) have been prepared and characterized by elemental analyses, spectral (IR, UV-vis, H-1 NMR and ESR) as well as magnetic and thermal measurements. The data revealed that the ligand acts as ON bidentate, ONS tridentate or ONNS tetradentate forming structure in which each copper atom is a tetrahedral or tetragonal environment. The bond length, bond angle, HOMO, LUMO, dipole moment and charges on the atoms have been calculated to confirm the geometry of the ligand and the investigated complexes. Kinetic parameters were determined for each thermal degradation stage of the Cu(II) complexes using Coats-Redfern and Horowitz-Metzger methods. Moreover, the ligand and its complexes were screened against bacteria Staphylococcus aureus, Escherichia coli, Candida and fungi, Albicans and Aspergillus flavus using the inhibitory zone diameter. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2009.11.007

文献信息

• Synthesis, characterization, molecular modeling and antimicrobial activity of 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetamide copper complexes
  作者：Ola A. El-Gammal

  DOI：10.1016/j.saa.2009.11.007

  日期：2010.2

  Six Cu(II) complexes of 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetainide (H(3)APET) have been prepared and characterized by elemental analyses, spectral (IR, UV-vis, H-1 NMR and ESR) as well as magnetic and thermal measurements. The data revealed that the ligand acts as ON bidentate, ONS tridentate or ONNS tetradentate forming structure in which each copper atom is a tetrahedral or tetragonal environment. The bond length, bond angle, HOMO, LUMO, dipole moment and charges on the atoms have been calculated to confirm the geometry of the ligand and the investigated complexes. Kinetic parameters were determined for each thermal degradation stage of the Cu(II) complexes using Coats-Redfern and Horowitz-Metzger methods. Moreover, the ligand and its complexes were screened against bacteria Staphylococcus aureus, Escherichia coli, Candida and fungi, Albicans and Aspergillus flavus using the inhibitory zone diameter. (C) 2009 Elsevier B.V. All rights reserved.